HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Benzyloxy-3-methoxyphenylacetic Acid
NSC 169521 · RARECHEM AL BO 1518 · 4-Benzyloxy-3-methoxyphenylacetic acid · 2-(3-methoxy-4-phenylmethoxyphenyl)acetic acid · Benzeneacetic acid, 3-methoxy-4-(phenylmethoxy)-
Identifikatoren & physikalische Daten
| CAS No. | 29973-91-9 |
|---|---|
| Summenformel | C16H16O4 |
| Durchschnittliche Molmasse | 272,29 g/mol |
| Monoisotopische Masse | 272,10485899 g/mol |
| SMILES | COc1cc(CC(=O)O)ccc1OCc1ccccc1 |
| InChIKey | AYCIHUSEBJLTBF-UHFFFAOYSA-N |
| PubChem CID | 297964 |
| ChEMBL | CHEMBL1715051 |
| EC No. | 688-822-1 |
| DTXSID | DTXSID20305165 |
Chemische & physikalische Eigenschaften
| XLogP | 2,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 55,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 20 |
| Formalladung | 0 |
| Komplexität | 299 |
| LogP (Verteilungskoeffizient) | 2.59 |
| Schmelzpunkt | 100-102 °C (lit.) |
| Siedepunkt | 440.1±35.0 °C(Predicted) |
| Dichte | 1+-.0.06 g/cm3(Predicted) |
| pKa (Säurekonstante) | 4.33±0.10(Predicted) |
| Aggregatzustand | powder to crystal |
| Farbe | White to Light yellow |
| InChI | 1S/C16H16O4/c1-19-15-9-13(10-16(17)18)7-8-14(15)20-11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,17,18) |
| InChIKey | AYCIHUSEBJLTBF-UHFFFAOYSA-N |
| SMILES | COc1cc(CC(O)=O)ccc1OCc2ccccc2 |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (97.5%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2918999090 |
| R-Sätze (R) | 36/37/38-41-37/38-22 |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
4-Benzyloxy-3-methoxyphenylacetic acid may be used as one of the reactant in the synthesis of 1,2-bis(4-benzyloxy-3-methoxyphenyl)-3-hydroxy-propionic acid.